Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods | Sciact - CRIS-system of Boreskov Institute of Catalysis

Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods Review

Journal

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425 , E-ISSN: 1873-3557

Output data

Year: 2018, Volume: 190, Pages: 347-352 Pages count : 6 DOI: 10.1016/j.saa.2017.09.043

Tags

Bipyridine, DFT method, Molybdenum, Quantum chemical calculations, Sulfide cluster, Thiourea, X-ray emission spectroscopy, X-ray photoelectron spectroscopy

Authors

Kryuchkova Natalya A. ^1,2 , Syrokvashnin Mikhail M. ¹ , Gushchin Artem L. ^1,2 , Korotaev Evgeniy V. ¹ , Kalinkin Alexander V. ³ , Laricheva Yuliya A. ¹ , Sokolov Maxim N. ^1,2,4

Affiliations

1	Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Lavrentyev Av., 3, RU-630090 Novosibirsk, Russia
2	Novosibirsk State University, Pirogova St., 2, RU-630090 Novosibirsk, Russia
3	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 5, RU -630090 Novosibirsk, Russia
4	Kazan Federal University, Kremlyovskaya St., 18, Kazan 420008, Russia

Funding (2)

1	Russian Academy of Sciences	V.44.4.4.
2	Russian Foundation for Basic Research	15-03-02775

Charge state studies of compounds [Mo3S4(tu)8(H2O)]Cl4·4H2O (1), [Mo3S4Cl3(dbbpy)3]Cl·5H2O (2), [Mo3S4(CuCl)Cl3(dbbpy)3][CuCl2] (3), containing {Mo3S4}4+ and {Mo3CuS4}5+ cluster cores bearing terminal thiourea (tu) or 4,4′-di-tert-butyl-2,2′-bipyridine (dbbpy) ligands, have been performed by X-ray photoelectron and X-ray emission spectroscopies combined with quantum chemical calculations. The best agreement between theory and experiments has been obtained using the B3LYP method. According to the experimental and calculated data, the Mo atoms are in the oxidation state 4+ for all compounds. The energies and shapes of the Cu2p lines indicate formal oxidation states of Cu as 1+. The coordination of Сu(I) to the cluster {Mo3S4} in 3 does not lead to significant changes in the charge state of the molybdenum atoms and the {Mo3S4} unit can be considered as a tridentate metallothia crown ether.

Kryuchkova N.A. , Syrokvashnin M.M. , Gushchin A.L. , Korotaev E.V. , Kalinkin A.V. , Laricheva Y.A. , Sokolov M.N.
Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018. V.190. P.347-352. DOI: 10.1016/j.saa.2017.09.043 WOS Scopus РИНЦ AN PMID OpenAlex

Submitted:	Apr 5, 2017
Accepted:	Sep 15, 2017
Published online:	Sep 19, 2017
Published print:	Feb 1, 2018

Web of science:	WOS:000415912500047
Scopus:	2-s2.0-85029716845
Elibrary:	31056190
Chemical Abstracts:	2017:1549909
PMID:	28946079
OpenAlex:	W2754396586

DB	Citing
Web of science	8
Scopus	8
Elibrary	8
OpenAlex	8